N-[(4-bromophenyl)methyl]-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide

C16H21BrN4OS2 — CID 16500163

IUPACN-[(4-bromophenyl)methyl]-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
SMILESCCCCNc1nnc(SCC(=O)N(C)Cc2ccc(Br)cc2)s1
InChIInChI=1S/C16H21BrN4OS2/c1-3-4-9-18-15-19-20-16(24-15)23-11-14(22)21(2)10-12-5-7-13(17)8-6-12/h5-8H,3-4,9-11H2,1-2H3,(H,18,19)
InChIKeyGEYDHQYXXAURGR-UHFFFAOYSA-N
MW429.41 g/mol
LogP4.26
Rot. Bonds9

About N-[(4-bromophenyl)methyl]-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide

N-[(4-bromophenyl)methyl]-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide (PubChem CID 16500163) has the molecular formula C16H21BrN4OS2 and a molecular weight of 429.41 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
PubChem CID16500163
Molecular FormulaC16H21BrN4OS2
Molecular Weight429.41 g/mol
Exact Mass428.03
IUPAC NameN-[(4-bromophenyl)methyl]-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
SMILESCCCCNc1nnc(SCC(=O)N(C)Cc2ccc(Br)cc2)s1
InChIInChI=1S/C16H21BrN4OS2/c1-3-4-9-18-15-19-20-16(24-15)23-11-14(22)21(2)10-12-5-7-13(17)8-6-12/h5-8H,3-4,9-11H2,1-2H3,(H,18,19)
InChIKeyGEYDHQYXXAURGR-UHFFFAOYSA-N
XLogP4.26
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.41
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-[(4-methylphenyl)methyl]-N-propylacetamide
CID 16564903
N-[(3,4-dichlorophenyl)methyl]-2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 27987631
N-[(4-ethylphenyl)methyl]-2-[[5-[(4-methoxyphenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 24522134
N-[(4-bromophenyl)methyl]-N-methyl-5-(propylamino)-1,3,4-thiadiazole-2-carboxamide
CID 80618727
N-[[4-(dimethylamino)phenyl]methyl]-2-[[5-[(4-fluorophenyl)methylamino]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 24519679
2-[[5-[2-[methyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-N-propylacetamide
CID 18129255
N-[(4-fluorophenyl)methyl]-2-[[5-(furan-2-ylmethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide
CID 51210264
N-[(4-bromophenyl)methyl]-5-(ethylamino)-N-methyl-1,3,4-thiadiazole-2-carboxamide
CID 80616317
2-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 40682684
2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 8633060
4-[[2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 9105285
N,N-diethyl-2-[[5-(propylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 47115255

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide (CID 16500163) is N-[(4-bromophenyl)methyl]-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide is CCCCNc1nnc(SCC(=O)N(C)Cc2ccc(Br)cc2)s1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide?
The InChIKey is GEYDHQYXXAURGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN4OS2/c1-3-4-9-18-15-19-20-16(24-15)23-11-14(22)21(2)10-12-5-7-13(17)8-6-12/h5-8H,3-4,9-11H2,1-2H3,(H,18,19).
What are the key properties of N-[(4-bromophenyl)methyl]-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide?
N-[(4-bromophenyl)methyl]-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide has a molecular weight of 429.41 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-2-[[5-(butylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-methylacetamide is sourced from PubChem (CID 16500163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).